Molecule

ID:5269

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄FN₃OS
Molecular Mass
327.3759632
Exact Mass
327.0841613
Charge
0
InChI
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChIKey
IEWYEWDDQWYJLU-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C
Isomeric Smiles
O=c1c2n(C)c3cc(C)sc3c2cnn1Cc1ccccc1F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8555868
LogD (pH = 7.4)
3.855588
Log P
3.855588
Molar Refractivity
89.7101
Polarizability
33.469746
Polar Surface Area
37.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-3.79
Solubility (Water)
5.28e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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